NP-MRD: Showing NP-Card for paraminabeolide C (NP0035935)

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Record Information

Version

2.0

Created at

2021-06-20 19:14:36 UTC

Updated at

2021-06-30 00:07:18 UTC

NP-MRD ID

NP0035935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paraminabeolide C

Provided By

JEOL Database JEOL Logo

Description

Paraminabeolide C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. paraminabeolide C is found in Paraminabea acronocephala. paraminabeolide C was first documented in 2011 (Chao, C. -H., et al.). Based on a literature review very few articles have been published on paraminabeolide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121143D          

 78 82  0  0  0  0            999 V2000
   -0.5542    4.9000    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    3.8425   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    4.0594   -0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.6158    0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    1.5220   -0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1744    0.1641    0.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1532    0.1900    1.7525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1170    0.2977    2.6164 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1549   -0.8191    2.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4605   -0.9191    0.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3921   -2.1061    0.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6825   -2.0239    1.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3759   -1.8981    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.8131    3.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -2.7726    5.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -3.5962    5.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -1.7051    5.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.7912    4.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.7295    3.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2259    0.5999    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -1.0393    0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1880   -1.2016   -1.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2287   -0.8339   -1.9386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9931   -0.2994   -0.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1329    0.6882   -1.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9493    1.1270    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    0.1674   -2.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8673    1.2773   -2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -0.9795   -1.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3015   -2.1364   -1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -3.2711   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -4.3969   -1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -2.9161   -2.5096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4867   -3.8467   -3.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -1.4787   -2.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2171   -0.6762   -3.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939    5.8818   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    4.7358   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987    4.8839    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    1.6833    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.5537   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.0221    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -0.7239    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    0.2555    3.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    1.2841    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -1.7627    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -0.0153    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -3.0496    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -2.1303   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -1.1662    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.9155    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -3.6407    3.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -1.6989    6.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.0126    5.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    0.7967    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    1.4586    3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848    0.5971    3.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -1.9473    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -2.2239   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -0.5297   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -0.0801   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -1.7105   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.1637   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    1.5969   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    0.2677    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.8037    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    1.6750   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907   -0.1646   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    1.9471   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -0.6713   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411   -2.9636   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388   -3.8738   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -3.5357   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503   -4.8712   -3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -1.4809   -3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7884   -0.5952   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.3358   -3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8606   -1.1525   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
  9 10  1  0  0  0  0
  6  5  1  6  0  0  0
 14 13  2  0  0  0  0
  5  4  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 19 13  1  0  0  0  0
 10 47  1  6  0  0  0
  9 46  1  1  0  0  0
  9  8  1  0  0  0  0
 21 58  1  1  0  0  0
 10 21  1  0  0  0  0
 24 63  1  1  0  0  0
  6  7  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
  4  2  1  0  0  0  0
  6 21  1  0  0  0  0
  2  1  1  0  0  0  0
 17 15  1  0  0  0  0
  2  3  2  0  0  0  0
 17 18  2  0  0  0  0
 15 14  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19  9  1  0  0  0  0
 13 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 29  1  0  0  0  0
 23 24  1  0  0  0  0
 31 32  2  0  0  0  0
 24  6  1  0  0  0  0
 27 28  1  0  0  0  0
 12 11  1  0  0  0  0
 35 36  1  0  0  0  0
 15 16  2  0  0  0  0
 33 34  1  0  0  0  0
 17 53  1  0  0  0  0
 14 52  1  0  0  0  0
 18 54  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 64  1  6  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
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 27 68  1  6  0  0  0
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 33 71  1  1  0  0  0
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 28 69  1  0  0  0  0
 36 76  1  0  0  0  0
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 36 78  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -0.5542    4.9000    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    3.8425   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    4.0594   -0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.6158    0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    1.5220   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.1641    0.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1532    0.1900    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.2977    2.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -0.8191    2.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4605   -0.9191    0.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3921   -2.1061    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -2.0239    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.8981    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.8131    3.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -2.7726    5.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -3.5962    5.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -1.7051    5.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.7912    4.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.7295    3.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2259    0.5999    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -1.0393    0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1880   -1.2016   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.8339   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2574    0.2677    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.8037    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    1.6750   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2483    1.9471   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -0.6713   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411   -2.9636   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388   -3.8738   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -3.5357   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503   -4.8712   -3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -1.4809   -3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7884   -0.5952   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.3358   -3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8606   -1.1525   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 24 25  1  0
 25 27  1  0
  9 10  1  0
  6  5  1  6
 14 13  2  0
  5  4  1  0
 19 18  1  0
 19 20  1  1
 19 13  1  0
 10 47  1  6
  9 46  1  1
  9  8  1  0
 21 58  1  1
 10 21  1  0
 24 63  1  1
  6  7  1  0
 25 26  1  0
  7  8  1  0
  4  2  1  0
  6 21  1  0
  2  1  1  0
 17 15  1  0
  2  3  2  0
 17 18  2  0
 15 14  1  0
 27 29  1  0
 29 30  1  0
 19  9  1  0
 13 12  1  0
 21 22  1  0
 22 23  1  0
 30 31  1  0
 31 33  1  0
 33 35  1  0
 35 29  1  0
 23 24  1  0
 31 32  2  0
 24  6  1  0
 27 28  1  0
 12 11  1  0
 35 36  1  0
 15 16  2  0
 33 34  1  0
 17 53  1  0
 14 52  1  0
 18 54  1  0
 12 50  1  0
 12 51  1  0
 11 48  1  0
 11 49  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 25 64  1  6
  5 40  1  0
  5 41  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 27 68  1  6
 29 70  1  1
 33 71  1  1
 35 75  1  6
 28 69  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
M  END


  Mrv1652306202121143D          

 78 82  0  0  0  0            999 V2000
   -0.5542    4.9000    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    3.8425   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    4.0594   -0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.6158    0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    1.5220   -0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1744    0.1641    0.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1532    0.1900    1.7525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1170    0.2977    2.6164 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1549   -0.8191    2.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4605   -0.9191    0.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3921   -2.1061    0.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6825   -2.0239    1.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3759   -1.8981    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.8131    3.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -2.7726    5.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -3.5962    5.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -1.7051    5.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.7912    4.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.7295    3.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2259    0.5999    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -1.0393    0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1880   -1.2016   -1.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2287   -0.8339   -1.9386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9931   -0.2994   -0.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1329    0.6882   -1.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9493    1.1270    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    0.1674   -2.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8673    1.2773   -2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -0.9795   -1.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3015   -2.1364   -1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -3.2711   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -4.3969   -1.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -2.9161   -2.5096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4867   -3.8467   -3.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -1.4787   -2.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2171   -0.6762   -3.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939    5.8818   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    4.7358   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987    4.8839    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    1.6833    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.5537   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.0221    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -0.7239    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    0.2555    3.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    1.2841    2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -1.7627    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -0.0153    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -3.0496    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -2.1303   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -1.1662    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.9155    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -3.6407    3.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -1.6989    6.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.0126    5.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    0.7967    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    1.4586    3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1848    0.5971    3.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -1.9473    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468   -2.2239   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -0.5297   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -0.0801   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -1.7105   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.1637   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    1.5969   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    0.2677    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.8037    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    1.6750   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907   -0.1646   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    1.9471   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -0.6713   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411   -2.9636   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388   -3.8738   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -3.5357   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503   -4.8712   -3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -1.4809   -3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7884   -0.5952   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.3358   -3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8606   -1.1525   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
  9 10  1  0  0  0  0
  6  5  1  6  0  0  0
 14 13  2  0  0  0  0
  5  4  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 19 13  1  0  0  0  0
 10 47  1  6  0  0  0
  9 46  1  1  0  0  0
  9  8  1  0  0  0  0
 21 58  1  1  0  0  0
 10 21  1  0  0  0  0
 24 63  1  1  0  0  0
  6  7  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  0  0  0  0
  4  2  1  0  0  0  0
  6 21  1  0  0  0  0
  2  1  1  0  0  0  0
 17 15  1  0  0  0  0
  2  3  2  0  0  0  0
 17 18  2  0  0  0  0
 15 14  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19  9  1  0  0  0  0
 13 12  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 29  1  0  0  0  0
 23 24  1  0  0  0  0
 31 32  2  0  0  0  0
 24  6  1  0  0  0  0
 27 28  1  0  0  0  0
 12 11  1  0  0  0  0
 35 36  1  0  0  0  0
 15 16  2  0  0  0  0
 33 34  1  0  0  0  0
 17 53  1  0  0  0  0
 14 52  1  0  0  0  0
 18 54  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 64  1  6  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 27 68  1  6  0  0  0
 29 70  1  1  0  0  0
 33 71  1  1  0  0  0
 35 75  1  6  0  0  0
 28 69  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])=C([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O6/c1-16-17(2)28(34)36-27(16)26(33)18(3)23-8-9-25-22-7-6-20-14-21(32)10-12-29(20,5)24(22)11-13-30(23,25)15-35-19(4)31/h10,12,14,16-18,22-27,33H,6-9,11,13,15H2,1-5H3/t16-,17-,18+,22-,23-,24+,25+,26+,27-,29+,30+/m1/s1

> <INCHI_KEY>
CFLDASSGYNALJR-DYJDMTRPSA-N

> <FORMULA>
C30H42O6

> <MOLECULAR_WEIGHT>
498.66

> <EXACT_MASS>
498.298139072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.40118773392794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,10R,11S,14R,15R)-14-[(1S,2S)-1-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1-hydroxypropan-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-15-yl]methyl acetate

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.419813686000001

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.863504118192193

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.921049465982062

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2707307947964726

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
137.20929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,10R,11S,14R,15R)-14-[(1S,2S)-1-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1-hydroxypropan-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-15-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -0.5542    4.9000    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    3.8425   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    4.0594   -0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.6158    0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    1.5220   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.1641    0.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1532    0.1900    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.2977    2.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -0.8191    2.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4605   -0.9191    0.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3921   -2.1061    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -2.0239    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.8981    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.8131    3.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -2.7726    5.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -3.5962    5.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -1.7051    5.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.7912    4.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.7295    3.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2259    0.5999    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -1.0393    0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1880   -1.2016   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.8339   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -0.2994   -0.6924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1329    0.6882   -1.0701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9493    1.1270    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    0.1674   -2.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8673    1.2773   -2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -0.9795   -1.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3015   -2.1364   -1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -3.2711   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8771   -3.0496    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -2.1303   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -1.1662    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.9155    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -3.6407    3.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -1.6989    6.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4488    0.7967    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1666   -0.0801   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -1.7105   -2.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -1.1637   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    1.5969   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    0.2677    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    1.8037    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8512    1.6750   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907   -0.1646   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    1.9471   -3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -0.6713   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411   -2.9636   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388   -3.8738   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -3.5357   -4.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503   -4.8712   -3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -1.4809   -3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7884   -0.5952   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.3358   -3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8606   -1.1525   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
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 34 72  1  0
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 34 74  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.554   4.900   0.282  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.389   3.842  -0.203  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.396   4.059  -0.860  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.048   2.616   0.191  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.788   1.522  -0.216  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.174   0.164   0.248  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.153   0.190   1.753  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.117   0.298   2.616  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.155  -0.819   2.329  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.461  -0.919   0.799  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.392  -2.106   0.505  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.683  -2.024   1.315  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.376  -1.898   2.786  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.847  -2.813   3.652  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.512  -2.773   5.090  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.965  -3.596   5.874  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.600  -1.705   5.540  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.131  -0.791   4.680  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.468  -0.730   3.193  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.226   0.600   2.982  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.136  -1.039   0.034  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.188  -1.202  -1.478  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.229  -0.834  -1.939  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.993  -0.299  -0.692  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.133   0.688  -1.070  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.949   1.127   0.155  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.090   0.167  -2.195  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.867   1.277  -2.664  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.049  -0.980  -1.793  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.301  -2.136  -1.399  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.951  -3.271  -1.782  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.552  -4.397  -1.535  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.219  -2.916  -2.510  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.487  -3.847  -3.680  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.937  -1.479  -2.937  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.217  -0.676  -3.138  0.00  0.00           C+0
HETATM   37  H   UNK     0      -0.194   5.882  -0.038  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.546   4.736  -0.146  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.599   4.884   1.374  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.776   1.683   0.225  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.903   1.554  -1.306  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.813   1.022   2.011  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.692  -0.724   2.035  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.800   0.256   3.664  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.569   1.284   2.470  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.658  -1.763   2.611  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.983  -0.015   0.469  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.877  -3.050   0.728  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.649  -2.130  -0.561  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.281  -1.166   0.986  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.287  -2.916   1.107  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.478  -3.641   3.349  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.349  -1.699   6.593  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.487  -0.013   5.082  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.449   0.797   1.929  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.657   1.459   3.357  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.185   0.597   3.516  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.641  -1.947   0.418  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.447  -2.224  -1.772  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.926  -0.530  -1.931  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.167  -0.080  -2.732  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.736  -1.710  -2.356  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.460  -1.164  -0.202  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.672   1.597  -1.477  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.257   0.268   0.760  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.381   1.804   0.795  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.851   1.675  -0.138  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.491  -0.165  -3.049  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.248   1.947  -3.004  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.673  -0.671  -0.945  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.041  -2.964  -1.786  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.639  -3.874  -4.374  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.376  -3.536  -4.237  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.650  -4.871  -3.329  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.364  -1.481  -3.874  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.788  -0.595  -2.207  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.006   0.336  -3.493  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.861  -1.153  -3.885  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   40   41                                             
CONECT    6    5    7   21   24                                             
CONECT    7    6    8   42   43                                             
CONECT    8    9    7   44   45                                             
CONECT    9   10   46    8   19                                             
CONECT   10   11    9   47   21                                             
CONECT   11   10   12   48   49                                             
CONECT   12   13   11   50   51                                             
CONECT   13   14   19   12                                                  
CONECT   14   13   15   52                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   53                                                  
CONECT   18   19   17   54                                                  
CONECT   19   18   20   13    9                                             
CONECT   20   19   55   56   57                                             
CONECT   21   58   10    6   22                                             
CONECT   22   21   23   59   60                                             
CONECT   23   22   24   61   62                                             
CONECT   24   25   63   23    6                                             
CONECT   25   24   27   26   64                                             
CONECT   26   25   65   66   67                                             
CONECT   27   25   29   28   68                                             
CONECT   28   27   69                                                       
CONECT   29   27   30   35   70                                             
CONECT   30   29   31                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   35   34   71                                             
CONECT   34   33   72   73   74                                             
CONECT   35   33   29   36   75                                             
CONECT   36   35   76   77   78                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
   -0.5542    4.9000    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    3.8425   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    4.0594   -0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    2.6158    0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    1.5220   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.1641    0.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1532    0.1900    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.2977    2.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -0.8191    2.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4605   -0.9191    0.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3921   -2.1061    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -2.0239    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.8981    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   -2.8131    3.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -2.7726    5.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9652   -3.5962    5.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -1.7051    5.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4677   -0.7295    3.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2259    0.5999    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -1.0393    0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1880   -1.2016   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -0.8339   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6725   -0.6713   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411   -2.9636   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₆

Average Mass

498.6600 Da

Monoisotopic Mass

498.29814 Da

IUPAC Name

[(1S,2R,10R,11S,14R,15R)-14-[(1S,2S)-1-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1-hydroxypropan-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-15-yl]methyl acetate

Traditional Name

[(1S,2R,10R,11S,14R,15R)-14-[(1S,2S)-1-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1-hydroxypropan-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-15-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])=C([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H42O6/c1-16-17(2)28(34)36-27(16)26(33)18(3)23-8-9-25-22-7-6-20-14-21(32)10-12-29(20,5)24(22)11-13-30(23,25)15-35-19(4)31/h10,12,14,16-18,22-27,33H,6-9,11,13,15H2,1-5H3/t16-,17-,18+,22-,23-,24+,25+,26+,27-,29+,30+/m1/s1

InChI Key

CFLDASSGYNALJR-DYJDMTRPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paraminabea acronocephala	JEOL database	Chao, C. -H., et al, J. Nat. Prod. 74, 1132 (2011)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.23	ALOGPS
logP	4.42	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.92	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.21 m³·mol⁻¹	ChemAxon
Polarizability	56.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26399399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

67562

Good Scents ID

Not Available

References

General References

Chao, C. -H., et al. (2011). Chao, C. -H., et al, J. Nat. Prod. 74, 1132 (2011). J. Nat. Prod..

Showing NP-Card for paraminabeolide C (NP0035935)

MOL for NP0035935 (paraminabeolide C)

3D MOL for NP0035935 (paraminabeolide C)

3D SDF for NP0035935 (paraminabeolide C)

3D-SDF for NP0035935 (paraminabeolide C)

PDB for NP0035935 (paraminabeolide C)

3D PDB for NP0035935 (paraminabeolide C)

SMILES for NP0035935 (paraminabeolide C)

INCHI for NP0035935 (paraminabeolide C)

Structure for NP0035935 (paraminabeolide C)

3D Structure for NP0035935 (paraminabeolide C)